3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,5-diethoxyphenyl)propanamide

C21H28N2O5 — CID 8909426

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,5-diethoxyphenyl)propanamide
SMILESCCOc1ccc(OCC)c(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1
InChIInChI=1S/C21H28N2O5/c1-3-27-14-9-10-18(28-4-2)17(13-14)22-19(24)11-12-23-20(25)15-7-5-6-8-16(15)21(23)26/h9-10,13,15-16H,3-8,11-12H2,1-2H3,(H,22,24)/t15-,16-/m0/s1
InChIKeyRZHJTNDAAMJDGZ-HOTGVXAUSA-N
MW388.46 g/mol
LogP2.99
Rot. Bonds8

About 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,5-diethoxyphenyl)propanamide

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,5-diethoxyphenyl)propanamide (PubChem CID 8909426) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,5-diethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,5-diethoxyphenyl)propanamide
PubChem CID8909426
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,5-diethoxyphenyl)propanamide
SMILESCCOc1ccc(OCC)c(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1
InChIInChI=1S/C21H28N2O5/c1-3-27-14-9-10-18(28-4-2)17(13-14)22-19(24)11-12-23-20(25)15-7-5-6-8-16(15)21(23)26/h9-10,13,15-16H,3-8,11-12H2,1-2H3,(H,22,24)/t15-,16-/m0/s1
InChIKeyRZHJTNDAAMJDGZ-HOTGVXAUSA-N
XLogP2.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-N-(2,5-diethoxyphenyl)propanamide
CID 43835604
N-(2-butoxyphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 55906918
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 2684932
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-acetamido-2-methoxyphenyl)propanamide
CID 2641877
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 11928712
4-(2,5-diethoxyanilino)-4-oxobutanoic acid
CID 1133656
N-(2,5-diethoxyphenyl)-5-hydroxypentanamide
CID 79198989
N-(2,5-diethoxyphenyl)-2-methylsulfanylacetamide
CID 33312505
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-acetamidophenyl)propanamide
CID 2583117
N-(2,5-diethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 24564917
N-(2,5-diethoxyphenyl)-2-methoxyacetamide
CID 34737899
N-(2,5-diethoxyphenyl)-2-(propan-2-ylamino)acetamide
CID 60703669

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,5-diethoxyphenyl)propanamide?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,5-diethoxyphenyl)propanamide (CID 8909426) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,5-diethoxyphenyl)propanamide.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,5-diethoxyphenyl)propanamide?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,5-diethoxyphenyl)propanamide is CCOc1ccc(OCC)c(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,5-diethoxyphenyl)propanamide?
The InChIKey is RZHJTNDAAMJDGZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-3-27-14-9-10-18(28-4-2)17(13-14)22-19(24)11-12-23-20(25)15-7-5-6-8-16(15)21(23)26/h9-10,13,15-16H,3-8,11-12H2,1-2H3,(H,22,24)/t15-,16-/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,5-diethoxyphenyl)propanamide?
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,5-diethoxyphenyl)propanamide has a molecular weight of 388.46 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,5-diethoxyphenyl)propanamide is sourced from PubChem (CID 8909426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).